3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C21H23N3O4S — CID 42580174

IUPAC3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC[C@@H]3CCCO3)c2)cc1
InChIInChI=1S/C21H23N3O4S/c1-27-17-9-7-14(8-10-17)20(26)24-21(29)23-16-5-2-4-15(12-16)19(25)22-13-18-6-3-11-28-18/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,25)(H2,23,24,26,29)/t18-/m0/s1
InChIKeyUQDDMMQNQKZNQE-SFHVURJKSA-N
MW413.50 g/mol
LogP2.73
Rot. Bonds6

About 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 42580174) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID42580174
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC[C@@H]3CCCO3)c2)cc1
InChIInChI=1S/C21H23N3O4S/c1-27-17-9-7-14(8-10-17)20(26)24-21(29)23-16-5-2-4-15(12-16)19(25)22-13-18-6-3-11-28-18/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,25)(H2,23,24,26,29)/t18-/m0/s1
InChIKeyUQDDMMQNQKZNQE-SFHVURJKSA-N
XLogP2.73
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611
3-methoxy-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 1217033

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 42580174) is 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC[C@@H]3CCCO3)c2)cc1.
What is the InChIKey of 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is UQDDMMQNQKZNQE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-27-17-9-7-14(8-10-17)20(26)24-21(29)23-16-5-2-4-15(12-16)19(25)22-13-18-6-3-11-28-18/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,25)(H2,23,24,26,29)/t18-/m0/s1.
What are the key properties of 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 413.50 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 42580174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).